REMARK Name = BDB008129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 -1.665 -0.429 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.088 -0.629 -0.900 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.207 0.337 -0.761 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.323 -2.841 -0.553 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.982 -1.274 0.289 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.521 -2.506 0.873 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.022 -3.360 0.641 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.390 -2.473 1.938 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -3.810 -1.426 2.419 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.786 -3.786 2.519 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.224 -3.818 3.849 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.606 -5.026 4.437 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.574 -6.215 3.699 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -4.954 -7.517 4.340 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -4.136 -6.181 2.370 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.752 -4.973 1.778 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -2.999 -0.627 -0.667 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -2.504 3.661 -1.010 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -2.914 3.092 0.195 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.082 1.707 0.299 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.834 0.870 -0.796 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.438 1.446 -2.006 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.267 2.828 -2.106 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -2.295 4.989 -1.253 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -1.375 6.126 0.683 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -2.579 5.933 -0.222 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 1.411 -0.821 -1.486 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.133 0.540 -1.530 0.00 0.00 +0.234 C ATOM 29 N LIG 1 3.475 0.474 -1.841 0.00 0.00 -0.310 N ATOM 30 H LIG 1 3.944 -0.418 -1.763 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 1.546 1.597 -1.305 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 4.319 1.648 -1.776 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 5.037 1.712 -0.453 0.00 0.00 -0.030 A ATOM 34 C LIG 1 4.402 2.260 0.669 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.051 2.299 1.906 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.346 1.785 2.046 0.00 0.00 -0.034 A ATOM 37 C LIG 1 6.976 1.229 0.924 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.329 1.190 -0.313 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 7.048 1.817 3.380 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 8.266 2.617 3.324 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 8.644 2.713 4.264 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 8.023 3.558 3.014 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 1.396 -1.517 -2.861 0.00 0.00 +0.068 C BRANCH 43 44 ATOM 44 C LIG 1 0.453 -0.922 -3.874 0.00 0.00 -0.027 A ATOM 45 C LIG 1 -0.771 -1.529 -4.144 0.00 0.00 +0.114 A ATOM 46 N LIG 1 -1.674 -1.057 -5.033 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -1.341 0.072 -5.693 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -0.152 0.753 -5.499 0.00 0.00 +0.020 A ATOM 49 C LIG 1 0.757 0.246 -4.575 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15